2-Hexen-1-OL
| Internal ID | 1d6c687c-7af2-401e-aa13-6fb65ba93bfd |
| Taxonomy | Lipids and lipid-like molecules > Fatty Acyls > Fatty alcohols |
| IUPAC Name | (E)-hex-2-en-1-ol |
| SMILES (Canonical) | CCCC=CCO |
| SMILES (Isomeric) | CCC/C=C/CO |
| InChI | InChI=1S/C6H12O/c1-2-3-4-5-6-7/h4-5,7H,2-3,6H2,1H3/b5-4+ |
| InChI Key | ZCHHRLHTBGRGOT-SNAWJCMRSA-N |
| Popularity | 595 references in papers |
| Molecular Formula | C6H12O |
| Molecular Weight | 100.16 g/mol |
| Exact Mass | 100.088815002 g/mol |
| Topological Polar Surface Area (TPSA) | 20.20 Ų |
| XlogP | 1.40 |
| Atomic LogP (AlogP) | 1.33 |
| H-Bond Acceptor | 1 |
| H-Bond Donor | 1 |
| Rotatable Bonds | 3 |
| 928-95-0 |
| (E)-Hex-2-en-1-ol |
| 2-HEXEN-1-OL |
| (E)-2-Hexen-1-ol |
| trans-2-Hexenol |
| 2-Hexenol |
| 2-Hexen-1-ol, (2E)- |
| Hex-2-en-1-ol |
| 2305-21-7 |
| 3-Propylallyl alcohol |
| There are more than 10 synonyms. If you wish to see them all click here. |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9849 | 98.49% |
| Caco-2 | + | 0.9343 | 93.43% |
| Blood Brain Barrier | + | 0.9750 | 97.50% |
| Human oral bioavailability | + | 0.7571 | 75.71% |
| Subcellular localzation | Lysosomes | 0.3974 | 39.74% |
| OATP2B1 inhibitior | - | 0.8575 | 85.75% |
| OATP1B1 inhibitior | + | 0.8963 | 89.63% |
| OATP1B3 inhibitior | + | 0.9317 | 93.17% |
| MATE1 inhibitior | - | 1.0000 | 100.00% |
| OCT2 inhibitior | - | 0.7750 | 77.50% |
| BSEP inhibitior | - | 0.9278 | 92.78% |
| P-glycoprotein inhibitior | - | 0.9846 | 98.46% |
| P-glycoprotein substrate | - | 0.9790 | 97.90% |
| CYP3A4 substrate | - | 0.7527 | 75.27% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | - | 0.7528 | 75.28% |
| CYP3A4 inhibition | - | 0.9433 | 94.33% |
| CYP2C9 inhibition | - | 0.8892 | 88.92% |
| CYP2C19 inhibition | - | 0.9052 | 90.52% |
| CYP2D6 inhibition | - | 0.9310 | 93.10% |
| CYP1A2 inhibition | - | 0.6620 | 66.20% |
| CYP2C8 inhibition | - | 0.9815 | 98.15% |
| CYP inhibitory promiscuity | - | 0.7264 | 72.64% |
| UGT catelyzed | - | 0.5000 | 50.00% |
| Carcinogenicity (binary) | - | 0.6100 | 61.00% |
| Carcinogenicity (trinary) | Non-required | 0.6026 | 60.26% |
| Eye corrosion | + | 0.9428 | 94.28% |
| Eye irritation | + | 0.9916 | 99.16% |
| Skin irritation | + | 0.6512 | 65.12% |
| Skin corrosion | - | 0.9868 | 98.68% |
| Ames mutagenesis | - | 0.8000 | 80.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.6446 | 64.46% |
| Micronuclear | - | 1.0000 | 100.00% |
| Hepatotoxicity | - | 0.5875 | 58.75% |
| skin sensitisation | + | 0.8830 | 88.30% |
| Respiratory toxicity | - | 1.0000 | 100.00% |
| Reproductive toxicity | - | 0.9222 | 92.22% |
| Mitochondrial toxicity | - | 0.9625 | 96.25% |
| Nephrotoxicity | + | 0.5122 | 51.22% |
| Acute Oral Toxicity (c) | III | 0.8182 | 81.82% |
| Estrogen receptor binding | - | 0.9641 | 96.41% |
| Androgen receptor binding | - | 0.9236 | 92.36% |
| Thyroid receptor binding | - | 0.9023 | 90.23% |
| Glucocorticoid receptor binding | - | 0.8872 | 88.72% |
| Aromatase binding | - | 0.9220 | 92.20% |
| PPAR gamma | - | 0.9061 | 90.61% |
| Honey bee toxicity | - | 0.9826 | 98.26% |
| Biodegradation | + | 0.8000 | 80.00% |
| Crustacea aquatic toxicity | - | 0.8148 | 81.48% |
| Fish aquatic toxicity | + | 0.8316 | 83.16% |
Proven Targets:
| CHEMBL ID | UniProt ID | Name | Min activity | Assay type | Source |
|---|---|---|---|---|---|
| No proven targets yet! | |||||
Predicted Targets (via Super-PRED):
| CHEMBL ID | UniProt ID | Name | Probability | Model accuracy |
|---|---|---|---|---|
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 83.27% | 96.09% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 83.18% | 99.17% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
To see more specific details click the taxa you are interested in.
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| PubChem | 5318042 |
| NPASS | NPC58957 |
| LOTUS | LTS0046040 |
| wikiData | Q1622275 |